3-bromo-1-oxidopyridin-1-ium

C10H8Br2N2O2 — CID 139087725

IUPAC3-bromo-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(Br)c1.[O-][n+]1cccc(Br)c1
InChIInChI=1S/2C5H4BrNO/c2*6-5-2-1-3-7(8)4-5/h2*1-4H
InChIKeyNWUQGSJHDSORLS-UHFFFAOYSA-N
MW347.99 g/mol
LogP2.16
Rot. Bonds

About 3-bromo-1-oxidopyridin-1-ium

3-bromo-1-oxidopyridin-1-ium (PubChem CID 139087725) has the molecular formula C10H8Br2N2O2 and a molecular weight of 347.99 g/mol. Its IUPAC name is 3-bromo-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-bromo-1-oxidopyridin-1-ium
PubChem CID139087725
Molecular FormulaC10H8Br2N2O2
Molecular Weight347.99 g/mol
Exact Mass345.90
IUPAC Name3-bromo-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(Br)c1.[O-][n+]1cccc(Br)c1
InChIInChI=1S/2C5H4BrNO/c2*6-5-2-1-3-7(8)4-5/h2*1-4H
InChIKeyNWUQGSJHDSORLS-UHFFFAOYSA-N
XLogP2.16
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.99
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-oxidopyridin-1-ium?
The IUPAC name of 3-bromo-1-oxidopyridin-1-ium (CID 139087725) is 3-bromo-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-bromo-1-oxidopyridin-1-ium?
The canonical SMILES for 3-bromo-1-oxidopyridin-1-ium is [O-][n+]1cccc(Br)c1.[O-][n+]1cccc(Br)c1.
What is the InChIKey of 3-bromo-1-oxidopyridin-1-ium?
The InChIKey is NWUQGSJHDSORLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4BrNO/c2*6-5-2-1-3-7(8)4-5/h2*1-4H.
What are the key properties of 3-bromo-1-oxidopyridin-1-ium?
3-bromo-1-oxidopyridin-1-ium has a molecular weight of 347.99 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-oxidopyridin-1-ium is sourced from PubChem (CID 139087725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).